%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization iprovalicarb CONF349 water 0 1 O 1.2543063700 -1.9181231995 -1.5549979825 O 0.6404617067 2.9578298595 0.5536532725 O -0.0685492513 1.6470174887 -1.1477117355 N 0.8587839336 -1.1543234332 0.5303599370 N 1.9241473263 1.2939159154 -0.1341517386 C 2.2665306838 0.1647068246 -0.9632993036 C 3.7596954470 -0.1920361814 -0.8439399530 C 1.3966597923 -1.0598199104 -0.6869187580 C -0.0496144296 -2.2189755821 0.9177133257 C 4.6328503820 0.9752743136 -1.2916810103 C 4.1661204271 -0.6824183460 0.5415150529 C -1.4249009940 -2.0166178028 0.3213829752 C -0.1090700248 -2.2939471068 2.4369076698 C 0.7604559986 1.9502964239 -0.3066783930 C -2.1095492868 -0.8161203360 0.4992820674 C -2.0517610181 -3.0360805049 -0.3802492455 C -4.0312599043 -1.6790942226 -0.6959052713 C -3.3906582391 -0.6520640184 -0.0002876700 C -3.3391170107 -2.8710832942 -0.8789723824 C -0.5165942453 3.8208976586 0.4700393843 C -5.4163396927 -1.4889813289 -1.2387507249 C -0.1172815549 5.1099148554 1.1550467542 C -1.7208188664 3.1747920810 1.1254573922 H 2.0861857621 0.4225232731 -2.0108785913 H 3.9150817769 -1.0123300351 -1.5496341258 H 0.3539922544 -3.1624802113 0.5437740761 H 4.5995203560 1.8081946906 -0.5869560052 H 4.3299265541 1.3512811095 -2.2701530519 H 5.6735251020 0.6583847982 -1.3659597558 H 3.9771540706 0.0583990950 1.3214204549 H 3.6542103983 -1.6024237448 0.8229084881 H 5.2357874028 -0.8938390901 0.5580914384 H 0.9989347760 -0.3957855286 1.1817817491 H 2.5797858152 1.6260530870 0.5576567839 H -0.7795357496 -3.0941833728 2.7464496918 H 0.8761710028 -2.4988535324 2.8569163606 H -0.4784835086 -1.3615007130 2.8678506090 H -1.6464690108 -0.0013763473 1.0448617432 H -1.5348465082 -3.9760840657 -0.5353294963 H -3.9063559051 0.2885046274 0.1577805912 H -3.8094221641 -3.6853432197 -1.4175408899 H -0.7287388306 4.0228709807 -0.5825070182 H -6.0711516968 -1.0150180816 -0.5069635195 H -5.4100259532 -0.8473483956 -2.1222593966 H -5.8671738585 -2.4376451060 -1.5276370200 H 0.7559893624 5.5616879812 0.6838962781 H -0.9364826467 5.8252814964 1.0883760235 H 0.1013987473 4.9498704639 2.2120383713 H -2.0459007555 2.2754063321 0.6037184747 H -2.5554520036 3.8763642237 1.1156753323 H -1.5126791814 2.9188470545 2.1656317079 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction iprovalicarb CONF349 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum iprovalicarb CONF349 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point iprovalicarb CONF349 water 0 1